Chemoinformaics analysis of Sinomenine
Molecular Weight | 329.396 | nRot | 2 |
Heavy Atom Molecular Weight | 306.212 | nRig | 21 |
Exact Molecular Weight | 329.163 | nRing | 4 |
Solubility: LogS | -2.769 | nHRing | 1 |
Solubility: LogP | 1.199 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 51.3742 |
nHD | 1 | BPOL | 29.1238 |
QED | 0.899 |
Synth | 4.535 |
Natural Product Likeliness | 2.123 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.063 |
Pgp-sub | 0.02 |
HIA | 0.008 |
CACO-2 | -4.695 |
MDCK | 0.000026 |
BBB | 0.998 |
PPB | 0.629543 |
VDSS | 1.797 |
FU | 0.326026 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.716 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.394 |
CYP2d6-inh | 0.677 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.264 |
CYP3a4-sub | 0.886 |
CL | 9.432 |
T12 | 0.819 |
hERG | 0.056 |
Ames | 0.012 |
ROA | 0.876 |
SkinSen | 0.915 |
Carcinogencity | 0.632 |
EI | 0.015 |
Respiratory | 0.925 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.526663 |